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2006
- Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: A QM/MM
molecular dynamics study.
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode.
J. Phys. Chem. B, 2006, 110, 616 (IF: 4.033). PDF link
- Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution
obtained by an ab initio QM/MM molecular dynamics study.
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode.
Phys. Chem. Chem. Phys., 2006, 8, 1675 (IF: 2.519). PDF link
- A QM/MM MD simulation study of hydrated Pd2+.
S. Adnan Ali Shah, Thomas S. Hofer, M. Qaiser Fatmi, Bernhard R. Randolf,
Bernd M. Rode.
Chem. Phys. Lett., 2006, 426, 301 (IF: 2.438). PDF link
- Quantum mechanical charge field (QMCF) molecular dynamics simulation of the TiO2+ ion in aqueous solution.
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode.
submitted.
- Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: A QM/MM
MD study.
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode.
submitted.
2005
- An Extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution.
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode.
J. Chem. Phys., 2005, 123, 4514 (IF: 3.138). PDF link
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